(3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid

C43H53N3O6S — CID 177379791

About (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid

(3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid (PubChem CID 177379791) has the molecular formula C43H53N3O6S and a molecular weight of 739.98 g/mol. Its IUPAC name is (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid
• PubChem CID: 177379791
• Molecular Formula: C43H53N3O6S
• Molecular Weight: 739.98 g/mol
• Exact Mass: 739.37
• IUPAC Name: (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid
• SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H53N3O6S/c1-27(36-14-15-37-35-13-12-30-23-32(47)17-19-42(30,2)38(35)18-20-43(36,37)3)11-16-40(48)45-31(24-41(49)50)22-29-26-46(39-10-5-4-9-34(29)39)53(51,52)33-8-6-7-28(21-33)25-44/h4-10,12,21,26-27,31-32,35-38,47H,11,13-20,22-24H2,1-3H3,(H,45,48)(H,49,50)/t27-,31+,32+,35+,36-,37+,38+,42+,43-/m1/s1
• InChIKey: SZSMMDZMGMXFRA-QFLNAVPMSA-N
• XLogP: 7.61
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.98
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid (CID 177379791) is (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid is C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid?

The InChIKey is SZSMMDZMGMXFRA-QFLNAVPMSA-N. The full InChI is InChI=1S/C43H53N3O6S/c1-27(36-14-15-37-35-13-12-30-23-32(47)17-19-42(30,2)38(35)18-20-43(36,37)3)11-16-40(48)45-31(24-41(49)50)22-29-26-46(39-10-5-4-9-34(29)39)53(51,52)33-8-6-7-28(21-33)25-44/h4-10,12,21,26-27,31-32,35-38,47H,11,13-20,22-24H2,1-3H3,(H,45,48)(H,49,50)/t27-,31+,32+,35+,36-,37+,38+,42+,43-/m1/s1.

What are the key properties of (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid?

(3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid has a molecular weight of 739.98 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[1-(3-cyanophenyl)sulfonylindol-3-yl]-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 177379791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).